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LiNi3As

Alexandria ALEX

Alex-ID: agm005887005 · Space group: P-1 (#2)

Basic Information

Formula
LiNi3As
Alex-ID
agm005887005
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.86
ų
Cell a
4.4875
Å
Cell b
4.9072
Å
Cell c
6.9959
Å
α angle
111.07
°
β angle
87.81
°
γ angle
58.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi3As
Li
2.00 · 20.0%
Ni
6.00 · 60.0%
As
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.2168
eV/atom
Corrected total energy
-49.9981
eV
Raw total energy
-49.9981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
7.2722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4959_spg2

Decomposition

LiNiAs Ni

Computed at

2023-07-04 15:42:22.220169

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005887005).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005887005
data_agm005887005
_cell_length_a     4.48753
_cell_length_b     4.90718
_cell_length_c     6.99587
_cell_angle_alpha  111.06715
_cell_angle_beta   87.80859
_cell_angle_gamma  58.71110
_cell_volume       117.86318
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.72206 0.04890 0.58940 1.00000
  Li2 Li 0.27794 0.95110 0.41060 1.00000
  Ni1 Ni 0.67881 0.59091 0.62140 1.00000
  Ni2 Ni 0.08115 0.23849 0.83421 1.00000
  Ni3 Ni 0.41279 0.79894 0.01013 1.00000
  Ni4 Ni 0.32119 0.40909 0.37860 1.00000
  Ni5 Ni 0.58721 0.20106 0.98987 1.00000
  Ni6 Ni 0.91885 0.76151 0.16579 1.00000
  As1 As 0.87075 0.35327 0.24380 1.00000
  As2 As 0.12925 0.64673 0.75620 1.00000
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